全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...

TiB2热力学性质的第一性原理研究

, PP. 365-369

Keywords: TiB2,第一性原理,热力学性质,准谐德拜模型

Full-Text   Cite this paper   Add to My Lib

Abstract:

利用第一性原理方法并结合准德拜模型计算了六方结构TiB2在高温高压下的热力学性质,包括常压下晶格常数、体弹模量B0、热容Cp和熵S随温度的变化以及不同压强下热容Cp、熵S、体膨胀系数α、德拜温度Θ和热容CV与温度的关系.常压下计算的热容Cp和熵S随温度的变化与实验数据符合很好.

References

[1]  Blanco M A, Francisco E, Luana V. GIBBS: Isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model\[J\]. Comput Phys Commun,2004,158(1):57-72.
[2]  Blanco M A, Martin P A, Francisco E, et al. Thermodynamical properties of solids from microscopic theory: Applications to MgF2 and Al2O3\[J\]. J Molecular Structure Theochem,1996,368(1/3):245-255.
[3]  Florez M, Recio J M, Francisco E, et al. First-principles study of the rocksalt: Cesium chloride relative phase stability in alkali halides\[J\]. Phys Rev,2002,B66(14):144112-144120 .
[4]  Birch F. Finite elastic strain of cubic crystals\[J\]. Phys Rev,1947,71(11):809-824.
[5]  Panda K B, Ravi Chandran K S. Determination of elastic constants of titanium diboride (TiB2) from first principles using FLAPW implementation of the density functional theory\[J\]. Comput Mater Sci,2006,35:134-150.
[6]  Spoor P S, Maynard J D, Pan M J, et al. Elastic constants and crystal anisotropy of titanium diboride\[J\]. Appl Phys Lett,1997,70(15):1959-1961.
[7]  Ormeci A, Chu F, Wills J M, et al. Total-energy study of electronic structure and mechanical behavior of C15 laves phase compounds: NbCr2 and HfV2\[J\]. Phys Rev,1996,B54:12753-12762.
[8]  宋文杰,钟晖. TiB2制备方法及其研究新进展\[J\]. 稀有金属与硬质合金,2005,33(2):47-52.
[9]  高容根. 二硼化钛基金属陶瓷的开发与应用\[J\]. 硬质合金,1998,15(2):235-240.
[10]  郭峰,李历坚. TiB2基陶瓷材料的研发进展与展望\[J\]. 粉末冶金材料科学与工程,2009(5):285-289.
[11]  Itoh H. Synthesis of near net shape high density TiB/Ti composite\[J\]. J Materials Science,1990,240(25):533-536.
[12]  Watanahe T, Shoubu K. Mechanical properties of hot pressed TiB2-ZrO2 composites\[J\]. J American Ceramic Society,1985,68(2):34-36.
[13]  Muraoka Y, Yoshinaka M, Hirotak K, et al. Hot isostatic pressing of (2 mol% Y2O3) composite powders\[J\]. Mater Res Bull,1996,31:787-792.
[14]  Azdaniewski W A. Stereoscopic fractography of crack propagation phenomena in a TiB2-AlN composite\[J\]. J American Ceramic Society,1989,72(1):116-121.
[15]  Jongin J. Method for preparing sintered body of the titanium boride and apparatus therefore\[P\]. US:5061662,1991-10-129.
[16]  陈芳,颜建辉. TiC-TiB2 /MoSi2复合材料的高温抗氧化性能\[J\]. 矿冶工程,2010,30(1):87-92.
[17]  石岩. 铝电解用TiB2/Al2O3复合阴极材料的制备及导电性能与力学性能研究\[D\]. 广州:中山大学,2010.
[18]  纪嘉明,周飞,李忠华,等. TiB2 和ZrB2晶体结构与性能的电子理论研究\[J\]. 中国有色金属学报,2000,10(1):358-360.
[19]  王皓,闵新民,王为民,等. 二硼化钛电子结构的量子化学计算\[J\]. 中国有色金属学报,2002,12(4):1229-1233.
[20]  姚强,邢辉,孟丽君,等. TiB2 和TiB弹性性质的理论计算\[J\]. 中国有色金属学报,2007,17(6):1297-1301.
[21]  Segall M D, Lindan P L D, Probert M J. First-principles simulation: ideas, illustrations and the CASTEP code\[J\]. J Phys:Condensed Matter,2002,14(11):2717-2744.
[22]  Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism\[J\]. Phys Rev,1990,B41(11):7892-7895.
[23]  Perdew J P, Chevary J A, Vosko S H. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation\[J\]. Phys Rev,1992,B46(11):6671-6687.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133